Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high Curie temperature compared to that of Mn doped GaAs systems. To understand the electronic and magnetic properties, we have studied Mn doped GaN system in detail by a first principles plane wave method. We show here the effect of varying Mn concentration on the electronic and magnetic properties. For dilute Mn concentration, d states of Mn form an impurity band completely separated from the valence band states of the host GaN. This is in contrast to the Mn doped GaAs system where Mn d states in the gap lie very close to the valence band edge and hybridizes strongly with the delocalized valence band states. To study the effects of electron correlation, LSDA+U calculations have been performed. Calculated exchange interaction in (Mn,Ga)N is short ranged in contrary to that in (Mn,Ga)As where the strength of the ferromagnetic coupling between Mn spins is not decreased substantially for large Mn-Mn separation. Also, the exchange interactions are anisotropic in different crystallographic directions due to the presence or absence of connectivity between Mn atoms through As bonds.

The polaronic nature of excess electrons accompanying an oxygen vacancy in a TiO(2)(110) surface has been studied by several theoretical approaches. According to previous studies, DFT + U and hybrid functional methods predict different sites of localization of the polarons. In this paper, we conducted a thorough comparison of the results obtained by GGA + U (generalized gradient approximation + Hubbard U) and HSE06 (Heyd-Scuseria-Ernzerhof hybrid functional) approximations. Considering initial symmetry breaking in the geometry optimization process, we show that regardless of the approximations used, electrons localize at two particular subsurface Ti sites in a state with mixed d(x(2)-y(2))/d(z(2)) character in the global coordinate frame with a spatial extent of the order of 7 Å. The lowest state of the polarons is a singlet, but the triplet is only about 0.1 meV higher in energy. Our results agree with previous experiments and calculations, wherever available. We stress that the hybrid functional has been first applied on this surface with a realistic coverage of oxygen vacancies corresponding to the experimental situation (~12.5%).

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The adsorption dynamics of water on NaCl(100) is studied by molecular dynamics calculations as a function of coverage. We find that, starting from a critical coverage of about 1/2 monolayer, a coupling of the water dipoles sets in and the interaction between the water molecules wins over the interaction between adsorbate and substrate leading via percolation to formation of infinite cluster networks. This effect is confirmed qualitatively by surface sensitive optical second harmonic measurements with well-controlled water exposure. At a coverage of one bilayer, a two-dimensional ‘‘ice’’ structure is found to be stable. Simulated low-energy electron diffraction (LEED) patterns for this configuration are in excellent agreement with recent observation of a c(4×2) overstructure.

We have calculated from first principles the electronic structure of 0.5-ML upto 5-ML-thick Fe layers on top of a GaAs͑100͒ surface. We find the Fe magnetic moment to be determined by the Fe-As distance. As segregates to the top of the Fe film, whereas Ga most likely is found within the Fe film. Moreover, we find an asymmetric in-plane contraction of our unit cell along with an expansion perpendicular to the surface. We predict the number of Fe 3d holes to increase with increasing Fe thickness on p-doped GaAs.